5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

C22H23FN6O2S — CID 155780084

IUPAC5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESCS(=O)(=O)N1CCN(c2cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)ccc2F)CC1
InChIInChI=1S/C22H23FN6O2S/c1-32(30,31)29-9-7-28(8-10-29)20-11-15(3-4-19(20)23)17-12-18(17)16-13-26-22(27-14-16)21-24-5-2-6-25-21/h2-6,11,13-14,17-18H,7-10,12H2,1H3/t17-,18-/m0/s1
InChIKeyHTQYZHNKZLKMBO-ROUUACIJSA-N
MW454.53 g/mol
LogP2.43
Rot. Bonds5

About 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine

5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (PubChem CID 155780084) has the molecular formula C22H23FN6O2S and a molecular weight of 454.53 g/mol. Its IUPAC name is 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.

Molecular Properties

Compound Name5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
PubChem CID155780084
Molecular FormulaC22H23FN6O2S
Molecular Weight454.53 g/mol
Exact Mass454.16
IUPAC Name5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
SMILESCS(=O)(=O)N1CCN(c2cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)ccc2F)CC1
InChIInChI=1S/C22H23FN6O2S/c1-32(30,31)29-9-7-28(8-10-29)20-11-15(3-4-19(20)23)17-12-18(17)16-13-26-22(27-14-16)21-24-5-2-6-25-21/h2-6,11,13-14,17-18H,7-10,12H2,1H3/t17-,18-/m0/s1
InChIKeyHTQYZHNKZLKMBO-ROUUACIJSA-N
XLogP2.43
TPSA92.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[(1R,2S)-2-(3,4-difluoro-5-pyrrolidin-1-ylphenyl)cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780081
5-[2-[3-(3,4-difluoropyrrol-1-yl)-4,5-difluorophenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780326
6-[2,3-difluoro-5-[2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]-2-oxa-6-azaspiro[3.3]heptane
CID 155779860
5-[(1R,2S)-2-[3,4-difluoro-5-[3-(2-methoxyethoxy)azetidin-1-yl]phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine
CID 155780186
1-[2,3-difluoro-5-[(1R,2R)-2-(2-pyrimidin-2-ylpyrimidin-5-yl)cyclopropyl]phenyl]pyrazol-4-ol
CID 155780099
1-(5-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 900483
4-fluoro-2-(4-methylsulfonylpiperazin-1-yl)aniline
CID 62992588
1-(4-chloro-2-methylphenyl)-4-methylsulfonylpiperazine
CID 110357995
3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)benzaldehyde
CID 62992440
5-[(1R,2S)-2-(4-fluoro-3-methoxyphenyl)cyclopropyl]-4-propan-2-yl-2-pyrimidin-2-ylpyrimidine
CID 155779881
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
6-[6-fluoro-4-(4-methylsulfonylpiperazin-1-yl)-2-pyridinyl]-5-methyl-2-pyridin-2-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
CID 139367435

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The IUPAC name of 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine (CID 155780084) is 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine.
What is the SMILES notation for 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The canonical SMILES for 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is CS(=O)(=O)N1CCN(c2cc([C@@H]3C[C@H]3c3cnc(-c4ncccn4)nc3)ccc2F)CC1.
What is the InChIKey of 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
The InChIKey is HTQYZHNKZLKMBO-ROUUACIJSA-N. The full InChI is InChI=1S/C22H23FN6O2S/c1-32(30,31)29-9-7-28(8-10-29)20-11-15(3-4-19(20)23)17-12-18(17)16-13-26-22(27-14-16)21-24-5-2-6-25-21/h2-6,11,13-14,17-18H,7-10,12H2,1H3/t17-,18-/m0/s1.
What are the key properties of 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine?
5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine has a molecular weight of 454.53 g/mol, XLogP of 2.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R)-2-[4-fluoro-3-(4-methylsulfonylpiperazin-1-yl)phenyl]cyclopropyl]-2-pyrimidin-2-ylpyrimidine is sourced from PubChem (CID 155780084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).